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计算和生物物理方法来识别沙门氏菌中细胞壁相关的调节剂型病毒

Mukesh Kumar¹, Md Anzarul Haque¹, Punit Kaur¹

¹Department of Biophysics, All India Institute of Medical Sciences, New Delhi, India.

Methods in molecular biology (Clifton, N.J.)

|October 10, 2023

概括

奎尔西对stMurB酶具有强烈的结合,stMurB酶是细菌细胞壁合成的关键标. 这种天然化合物可以被开发为一种新型抗生素,用于对抗抗生素耐药的沙门氏菌 Typhi 感染.

科学领域:

微生物学微生物学
生物化学生物化学
药物发现药物发现药物发现

背景情况:

抗生素耐药性是一个日益增长的全球健康威胁,需要开发新型治疗剂.
糖 (PG) 生物合成是抗菌药物开发的验证目标,因为它在细菌活力中起着至关重要的作用.
穆尔酶类酶,特别是UDP-N-乙pyruvyl-glucosamine减少酶 (MurB),对于PG合成至关重要,并且代表了新型抑制剂的有希望的标.

研究的目的:

为了研究天然化合物的潜力,作为沙门氏菌的抑制剂, enterica 血清型Typhi MurB (stMurB) 开发新的抗伤寒疗法.
描述纯化stMurB的生物物理特性,并评估其与潜在天然抑制剂的相互作用.
识别和验证能够有效向stMurB的天然抑制剂,提供对抗耐药细菌感染的新策略.

主要方法:

细菌酶 (stMurB) 的表达和净化,然后通过循环二元化 (CD) 和微分扫描热量计 (DSC) 进行生物物理特征.
对自然化合物的in silico虚拟选与模拟的stMurB结构进行对比,以确定潜在的抑制剂.
分子动力学 (MD) 模拟以评估抑制剂-酶复合物的稳定性和光结合研究以量化结合亲和力.

主要成果:

纯化stMurB的特征是成功的,提供了热力学稳定性和相互作用数据.
在in silico选中确定了奎尔塞丁,柏柏林和斯科波莱丁作为stMurB.的顶级潜在抑制剂.
与其他测试的天然抑制剂和酶的辅因子 (NADPH) 相比,奎尔丁对stMurB表现出最强的结合亲和力.

结论:

奎尔素作为抑制stMurB的治疗剂具有显著的潜力,为开发抗沙门氏菌Typhi的新药提供了一个有前途的途径.
这些发现支持开发基于氨酸的抑制剂,以应对细菌病原体抗生素耐药性的挑战.
通过MurB抑制准细菌细胞壁合成,为新型抗菌药物发现提供了一个可行的策略.

关键词:

不同扫描热量计差异扫描热量计.光束结合的光束结合分子对接是分子对接.分子动力学模拟模型分子建模分子建模摩尔结合酶 (Mur ligase) 是一种天然化合物抑制剂天然化合物抑制剂

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